CID 6450864

Rifamycin s 15-iminomethyl ether

Structural Information

Molecular Formula
C38H47NO12
SMILES
C[C@H]1/C=C/C=C(\C(=NC2=CC(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)OC)/C
InChI
InChI=1S/C38H47NO12/c1-17-12-11-13-18(2)37(48-10)39-24-16-25(41)27-28(33(24)45)32(44)22(6)35-29(27)36(46)38(8,51-35)49-15-14-26(47-9)19(3)34(50-23(7)40)21(5)31(43)20(4)30(17)42/h11-17,19-21,26,30-31,34,42-44H,1-10H3/b12-11+,15-14+,18-13-,39-37?/t17-,19+,20+,21+,26-,30-,31+,34+,38-/m0/s1
InChIKey
FLUPPMJDCIIUHD-YEORXCIESA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11,23-dimethoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,23,25-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.3098 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.31708 266.8
[M+Na]+ 732.29902 272.9
[M-H]- 708.30252 263.4
[M+NH4]+ 727.34362 267.6
[M+K]+ 748.27296 258.1
[M+H-H2O]+ 692.30706 252.9
[M+HCOO]- 754.30800 268.9
[M+CH3COO]- 768.32365 271.7
[M+Na-2H]- 730.28447 269.1
[M]+ 709.30925 277.1
[M]- 709.31035 277.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.